from rdkit import RDConfig import unittest from rdkit import Chem from rdkit.Chem import Draw,AllChem from rdkit.Chem.Draw import rdMolDraw2D class TestCase(unittest.TestCase): def setUp(self) : pass def test1(self) : m = Chem.MolFromSmiles('c1ccc(C)c(C)c1C') AllChem.Compute2DCoords(m) d = Draw.MolDraw2DSVG(300,300) d.DrawMolecule(m) d.FinishDrawing() txt = d.GetDrawingText() self.assertTrue(txt.find("")!=-1) def test2(self) : m = Chem.MolFromSmiles('c1ccc(C)c(C)c1C') AllChem.Compute2DCoords(m) d = Draw.MolDraw2DSVG(300,300) do = d.drawOptions() do.atomLabels[3]='foolabel' d.DrawMolecule(m) d.FinishDrawing() txt = d.GetDrawingText() self.assertTrue(txt.find("foolabel")!=-1) def testGithubIssue571(self) : if not hasattr(Draw,'MolDraw2DCairo'): return m = Chem.MolFromSmiles('c1ccc(C)c(C)c1C') AllChem.Compute2DCoords(m) d = Draw.MolDraw2DCairo(300,300) d.DrawMolecule(m) d.FinishDrawing() txt = d.GetDrawingText() def testPrepareForDrawing(self): m = Chem.MolFromSmiles('c1ccccc1[C@H](F)Cl') nm = rdMolDraw2D.PrepareMolForDrawing(m) self.assertEqual(nm.GetNumAtoms(),9) self.assertEqual(nm.GetNumConformers(),1) m = Chem.MolFromSmiles('C1CC[C@H]2NCCCC2C1') nm = rdMolDraw2D.PrepareMolForDrawing(m) self.assertEqual(nm.GetNumAtoms(),11) self.assertEqual(nm.GetNumConformers(),1) nm = rdMolDraw2D.PrepareMolForDrawing(m,addChiralHs=False) self.assertEqual(nm.GetNumAtoms(),10) self.assertEqual(nm.GetNumConformers(),1) def testRepeatedPrepareForDrawingCalls(self): m = Chem.MolFromMolBlock(""" 11280715312D 1 1.00000 0.00000 0 33 36 0 1 0 999 V2000 7.6125 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 7.0917 -6.0917 0.0000 C 0 0 1 0 0 0 0 0 0 6.4792 -6.8917 0.0000 C 0 0 2 0 0 0 0 0 0 8.1292 -6.0792 0.0000 N 0 0 0 0 0 0 0 0 0 5.5042 -6.8917 0.0000 C 0 0 3 0 0 0 0 0 0 11.2375 -4.8542 0.0000 N 0 0 0 0 0 0 0 0 0 9.6792 -5.1667 0.0000 N 0 0 3 0 0 0 0 0 0 5.9917 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.6042 -5.1917 0.0000 O 0 0 0 0 0 0 0 0 0 10.7167 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 6.5750 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 10.2000 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 8.6500 -5.7792 0.0000 C 0 0 3 0 0 0 0 0 0 8.6417 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 9.1667 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 9.6875 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 9.1542 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6917 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2042 -7.4042 0.0000 F 0 0 0 0 0 0 0 0 0 4.9875 -6.5917 0.0000 F 0 0 0 0 0 0 0 0 0 7.5167 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 11.7542 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 11.2417 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 10.7250 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 6.5750 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 6.0542 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 11.7667 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 12.2750 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 6.0542 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 6.3167 -6.3042 0.0000 H 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 8 1 0 0 0 6 10 1 0 0 0 7 17 1 0 0 0 8 3 1 0 0 0 9 1 2 0 0 0 10 13 1 0 0 0 11 3 1 0 0 0 12 2 1 0 0 0 13 7 1 0 0 0 14 4 1 0 0 0 15 14 1 0 0 0 16 14 1 0 0 0 17 16 1 0 0 0 18 15 1 0 0 0 19 11 1 0 0 0 20 5 1 0 0 0 21 5 1 0 0 0 2 22 1 6 0 0 23 6 2 0 0 0 24 25 1 0 0 0 25 10 2 0 0 0 26 12 1 0 0 0 27 12 2 0 0 0 28 24 2 0 0 0 29 23 1 0 0 0 30 26 2 0 0 0 31 27 1 0 0 0 32 31 2 0 0 0 3 33 1 6 0 0 7 18 1 0 0 0 19 5 1 0 0 0 32 30 1 0 0 0 28 23 1 0 0 0 M END""") nm = Draw.PrepareMolForDrawing(m) self.assertEqual(nm.GetBondBetweenAtoms(2,1).GetBondType(),Chem.BondType.SINGLE) self.assertEqual(nm.GetBondBetweenAtoms(2,1).GetBondDir(),Chem.BondDir.NONE) self.assertEqual(nm.GetBondBetweenAtoms(2,7).GetBondType(),Chem.BondType.SINGLE) self.assertEqual(nm.GetBondBetweenAtoms(2,7).GetBondDir(),Chem.BondDir.BEGINWEDGE) nm = Draw.PrepareMolForDrawing(nm) self.assertEqual(nm.GetBondBetweenAtoms(2,1).GetBondType(),Chem.BondType.SINGLE) self.assertEqual(nm.GetBondBetweenAtoms(2,1).GetBondDir(),Chem.BondDir.NONE) self.assertEqual(nm.GetBondBetweenAtoms(2,7).GetBondType(),Chem.BondType.SINGLE) self.assertEqual(nm.GetBondBetweenAtoms(2,7).GetBondDir(),Chem.BondDir.BEGINWEDGE) if __name__=="__main__": unittest.main()